3-tert-Butyl-7-[(4-chloro-2-methylphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

ID: ALA3322423

Chembl Id: CHEMBL3322423

PubChem CID: 118710121

Max Phase: Preclinical

Molecular Formula: C16H17ClN4O2S

Molecular Weight: 364.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1OCc1nn2c(=O)c(C(C)(C)C)nnc2s1

Standard InChI:  InChI=1S/C16H17ClN4O2S/c1-9-7-10(17)5-6-11(9)23-8-12-20-21-14(22)13(16(2,3)4)18-19-15(21)24-12/h5-7H,8H2,1-4H3

Standard InChI Key:  MUAZEADEPQEYFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322423

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.86

Molecular Weight (Monoisotopic): 364.0761

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -2.17

References

1. Castelino PA, Naik P, Dasappa JP, Sujayraj RS, Sharath Chandra K, Chaluvaiah K, Nair R, Sandya Kumari MV, Kalthur G, Adiga SK..  (2014)  Synthesis of novel thiadiazolotriazin-4-ones and study of their mosquito-larvicidal and antibacterial properties.,  84  [PMID:25019476] [10.1016/j.ejmech.2014.06.072]

Source

Source(1):

• Scientific Literature